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CHEMSTAR-ZINC04554934

 MMsINC code: MMs01118505
Type: Neutral
Formula: C18H17ClN2OS
SMILES:   Clc1cc(-c2sc3c(n2)cccc3)c(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C18H17ClN2OS/c1-11(2)9-17(22)20-14-8-7-12(19)10-13(14)18-21-15-5-3-4-6-16(15)23-18/h3-8,10-11H,9H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=81.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -6.9316  SlogP: 5.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499966  Sterimol/B1: 2.76744  Sterimol/B2: 3.33725  Sterimol/B3: 4.02305
  Sterimol/B4: 10.2038  Sterimol/L: 15.4245 
 
 Surface and Volume Properties
  Accessible surface: 576.222  Positive charged surface: 311.643  Negative charged surface: 264.579  Volume: 317.875
  Hydrophobic surface: 488.485  Hydrophilic surface: 87.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.